* LIGAND DATABASE FILE (OPLS2005)
*
001      85    88    152    231     424
    1     0 S   NP   _N1_     1    28.88953    96.41195   -21.21841
    2     1 S   H    _HN1     2     1.02772    86.19523   -59.81182
    3     1 S   H    _H1_     3     1.02972    83.52260    49.16192
    4     1 S   H    _H2_     4     1.02830    39.68758   175.84734
    5     1 S   CT   _CA1     5     1.50160   150.32076   169.58163
    6     5 S   HC   _HA1     6     1.09584   105.17361    63.29992
    7     5 S   CO3  _C1_     7     1.53771   112.50223   -56.63563
    8     7 S   O2Z  _O11     8     1.26338   115.00576   -39.86333
    9     7 S   O2Z  _O12     9     1.26251   114.96945   139.26749
   10     5 S   CT   _CB1    10     1.53106   107.35505  -178.95189
   11    10 S   HC   HB11    11     1.09805   109.07718   -51.71825
   12    10 S   HC   HB12    12     1.09823   110.47158    64.74734
   13    10 S   CT   _CG1    13     1.52961   112.76220  -173.06115
   14    13 S   HC   HG11    14     1.09525   110.16500   -65.41713
   15    13 S   HC   HG12    15     1.09648   110.18323    53.53675
   16    13 S   C    _CD1    16     1.51839   112.38374   173.31000
   17    16 S   O    _OE1    17     1.22734   123.12982   -16.58331
   18    16 S   N    _N2_    18     1.38528   111.68869   165.21979
   19    18 S   H    _HN2    19     1.01581   118.99867    -1.62606
   20    18 S   CT1  _CA2    20     1.46252   123.64976   178.99595
   21    20 S   HC   _HA2    21     1.09734   109.39407   -14.28508
   22    20 S   C    _C2_    22     1.53512   108.10138  -129.73508
   23    22 S   O    _O2_    23     1.23011   122.38288  -146.72057
   24    20 S   CT   _CB2    32     1.53359   111.20353   108.12791
   25    24 S   HC   HB21    33     1.09460   109.33650    52.20536
   26    24 S   HC   HB22    34     1.09514   110.67127   170.48308
   27    22 S   N    _N3_    24     1.38567   113.33182    40.80173
   28    27 S   H    _HN3    25     1.01526   118.83499    -0.77607
   29    24 S   S    _SG2    35     1.83462   111.32127   -71.00068
   30    27 S   CT   _CA3    26     1.45436   123.50809   175.16661
   31    30 S   HC   HA31    27     1.09521   109.28401    23.48548
   32    30 S   HC   HA32    28     1.09499   107.10925   140.48380
   33    29 S   CT   _C17    36     1.86735   101.78611   143.45603
   34    33 S   OM   _O37    37     1.31647   109.62324    56.68172
   35    30 S   CO3  _C3_    29     1.52915   113.08870  -100.03565
   36    35 S   O2Z  _O31    30     1.26407   115.40080   -44.97873
   37    35 S   O2Z  _O32    31     1.26355   114.99362   135.97866
   38    33 S   C5A  _C18    38     1.50548   109.57243   -66.59392
   39    33 S   S    _S3_    46     1.86785   106.15875   174.35257
   40    38 S   C5BC _C19    39     1.38646   134.74249   122.26467
   41    40 S   HA   _H16    40     1.08088   126.00429    -0.27268
   42    39 S   CT   _C16    47     1.83073   101.39429   174.50538
   43    42 S   HC   _H14    48     1.09204   108.15967   -68.93252
   44    42 S   HC   _H15    49     1.09489   110.72625    48.03502
   45    40 S   C5BC _C20    41     1.41474   107.00048   179.46992
   46    45 S   HA   _H17    42     1.08016   127.63022  -179.75934
   47    42 S   CM   _C14    50     1.51928   109.57626   168.27719
   48    45 S   C5A  _C21    43     1.37271   106.09645    -0.09691
   49    48 S   HA   _H18    44     1.08025   133.77848  -179.67797
   50    47 S   CM   _C13    51     1.35511   123.39247   108.80013
   51    38 S   OA   _O36    45     1.37369   116.44902   -58.09028
   52    50 S   N4   _N8_    52     1.35841   121.31427  -179.09216
   53    50 S   CO3  _C22    83     1.54026   120.05161     3.28956
   54    53 S   O2Z  _O39    84     1.26477   115.00391    82.28153
   55    53 S   O2Z  _O38    85     1.26427   114.88597   -98.41275
   56    52 S   C4   _C12    53     1.34857   137.59953  -166.37021
   57    56 S   O    _O35    54     1.20859   133.90658    -5.02098
   58    52 S   C4T  _C11    57     1.44873   124.80390    12.90569
   59    58 S   HC   _H4_    58     1.09712   112.51841    75.31298
   60    56 S   C4T  _C10    55     1.56100    89.72145   171.22036
   61    60 S   HC   _H3_    56     1.09671   112.07884   121.27620
   62    58 S   S    _S2_    59     1.80906   108.32589   -51.67425
   63    47 S   CT   _C15    60     1.52805   113.49312   -74.30001
   64    63 S   HC   _H12    61     1.09496   110.03033   -36.71625
   65    63 S   HC   _H13    62     1.09509   109.91582    81.87908
   66    60 S   N    _N7_    63     1.47769   113.79666  -110.71259
   67    66 S   H    _H11    64     1.01730   119.56224    14.54270
   68    66 S   C    _C9_    65     1.37922   122.29334  -165.93076
   69    68 S   O    _O34    66     1.22081   128.30456     0.00000
   70    68 S   CD   _C5_    67     1.50600   112.97820  -179.67254
   71    70 S   C5B  _C6_    68     1.45219   119.78794    90.85829
   72    70 S   NI   _N4_    77     1.29822   121.62520   -89.01653
   73    71 S   C5A  _C7_    69     1.38189   125.59911   179.42393
   74    73 S   HA   _H8_    70     1.08110   128.85240    -0.27268
   75    72 S   OS   _O33    78     1.40203   111.38412    -0.16786
   76    73 S   SA   _S1_    71     1.71154   110.16056   179.63523
   77    75 S   CT   _C4_    79     1.41972   108.17549   180.00000
   78    77 S   HC   _H5_    80     1.09317   108.47189   179.97202
   79    77 S   HC   _H6_    81     1.09443   110.33663    60.97460
   80    77 S   HC   _H7_    82     1.09444   110.33151   -60.98327
   81    76 S   CRA  _C8_    72     1.72270    89.90812    -0.06256
   82    71 S   N5B  _N5_    73     1.38684   120.04660    -0.84349
   83    81 S   NE   _N6_    74     1.34628   120.46034  -179.70525
   84    83 S   H    _H9_    75     1.01431   121.36898   179.54587
   85    83 S   H    _H10    76     1.01389   122.05750    -0.04846
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4   7   5   4   3
  12   5   2   1   1   9   8   6   4  10   4   3   4   3  11   2
   1  13   1  12   5   1   1   9   4  10   5   8   4   4   2   1
   1   6   3   7   3   9   8   7   5   3   4   5   3   2   1   1
   4   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    39    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    40    51    39    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    40    41    45    48    51    39    42    43    44    47  
   38    40    51    39    42  
   36    37  
   37  
    0  
   40    41    45    46    48    49    51    39    42  
   42    43    44    47    50    63    40    51  
   41    45    46    48    49    51  
   45    46    48    51  
   43    44    47    50    52    62    63    64    65    53  
   44    47    50    63  
   47    50    63  
   46    48    49    51  
   48    49    51  
   50    52    56    58    62    63    64    65    53    54    55  
   49    51  
   51  
   52    56    57    60    58    59    62    63    64    65    53    54    55  
    0  
   56    57    60    61    58    59    62    63    66    53    54    55  
   54    55    56    58    63  
   55  
    0  
   57    60    61    58    59    62    66    67    68  
   60    61    58    66  
   59    62    63    64    65    66    67    68    60    61  
   62    63    66    60    61  
   61    62    63    66    67    68    69    70  
   62    66    67    68  
   63    64    65    66  
   64    65  
   65  
    0  
   67    68    69    70    71    72  
   68    69    70  
   69    70    71    73    82    72    75  
   70    71    72  
   71    73    74    76    81    82    72    75    77  
   73    74    76    81    82    83    72    75  
   75    77    78    79    80    73    82  
   74    76    81    82    83  
   76    81    82  
   77    78    79    80  
   81    82    83    84    85  
   78    79    80  
   79    80  
   80  
    0  
   82    83    84    85  
   83    84    85  
   84    85  
   85  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.175000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   4.2000   0.3000   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   34   3.1500   0.2500  -0.980000   1.7825   1.5750   0.001000000  -0.126889456
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5500   0.0700   0.008000   2.0020   1.7750   0.001000000  -0.843144165
   39   3.6000   0.3550  -0.175000   2.0300   1.8000   0.025682759  -1.666211680
   40   3.5500   0.0760  -0.154000   2.0020   1.7750   0.001000000  -0.843144165
   41   2.4200   0.0300   0.126000   1.3810   1.2100   0.030040813   0.268726247
   42   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   3.5500   0.0760  -0.154000   2.0020   1.7750   0.001000000  -0.843144165
   46   2.4200   0.0300   0.126000   1.3810   1.2100   0.030040813   0.268726247
   47   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   48   3.5500   0.0700  -0.019000   2.0020   1.7750   0.001000000  -0.843144165
   49   2.4200   0.0300   0.142000   1.3810   1.2100   0.030040813   0.268726247
   50   3.5500   0.0760  -0.259000   2.0020   1.7750   0.023028004  -0.852763146
   51   2.9000   0.1400  -0.190000   1.6450   1.4500   0.001000000  -0.126889456
   52   3.2500   0.1700  -0.296300   1.8100   1.6000   0.054801302  -1.445846770
   53   3.7500   0.1050   0.910300   2.1120   1.8750   0.001000000  -0.126889456
   54   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   55   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   56   3.7500   0.1050   0.629000   1.9250   1.7000   0.001000000  -0.126889456
   57   2.9600   0.2100  -0.506500   1.5250   1.4250   0.001000000  -1.480495490
   58   3.5000   0.0660   0.219000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   60   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   61   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   62   3.6000   0.3550  -0.324000   2.0300   1.8000   0.025682759  -1.666211680
   63   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   3.2500   0.1700  -0.500000   2.1120   1.8750   0.051222218  -2.220205820
   67   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   68   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   69   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   70   3.7500   0.1050   0.389700   2.0020   1.7750   0.023028004  -0.852763146
   71   3.5500   0.0700   0.284300   2.0020   1.7750   0.001000000  -0.843144165
   72   3.2800   0.1700  -0.289700   1.8540   1.6400   0.005000000   0.000000000
   73   3.5500   0.0700  -0.337600   2.0020   1.7750   0.001000000  -0.843144165
   74   2.4200   0.0300   0.231700   1.3810   1.2100   0.030040813   0.268726247
   75   2.9000   0.1400  -0.322500   1.5900   1.4000   0.020110767  -0.896042159
   76   3.5600   0.3950   0.001000   2.0080   1.7800   0.025682759  -1.666211680
   77   3.5000   0.0660   0.042500   1.9750   1.7500   0.005000000  -0.741685710
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   3.5500   0.0700   0.500900   2.0020   1.7750   0.001000000  -0.843144165
   82   3.2800   0.1700  -0.480300   1.8650   1.6500   0.001000000  -0.511443539
   83   3.3000   0.1700  -0.920000   1.8650   1.6500   0.051222218  -2.220205820
   84   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   85   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   570.000  1.307
   33    38   295.000  1.489
   33    39   222.000  1.810
   38    40   546.000  1.367
   38    51   340.000  1.360
   40    41   367.000  1.080
   40    45   469.000  1.424
   45    46   367.000  1.080
   45    48   546.000  1.367
   48    49   367.000  1.080
   48    51   340.000  1.360
   39    42   222.000  1.810
   42    43   340.000  1.090
   42    44   340.000  1.090
   42    47   317.000  1.510
   47    50   549.000  1.340
   47    63   317.000  1.510
   50    52   400.000  1.384
   50    53   230.000  1.545
   52    56   440.000  1.369
   52    58   305.000  1.456
   56    57   930.000  1.212
   56    60   250.000  1.540
   60    61   340.000  1.090
   60    58   268.000  1.529
   60    66   337.000  1.449
   58    59   340.000  1.090
   58    62   200.000  1.824
   62    63   222.000  1.810
   63    64   340.000  1.090
   63    65   340.000  1.090
   66    67   434.000  1.010
   66    68   490.000  1.335
   68    69   570.000  1.229
   68    70   270.000  1.486
   70    71   305.000  1.466
   70    72   500.000  1.261
   71    73   520.000  1.370
   71    82   410.000  1.394
   73    74   367.000  1.080
   73    76   265.000  1.745
   76    81   250.000  1.765
   81    82   488.000  1.335
   81    83   420.000  1.385
   83    84   434.000  1.010
   83    85   434.000  1.010
   72    75   320.000  1.394
   75    77   320.000  1.410
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   340.000  1.090
   53    54   656.000  1.250
   53    55   656.000  1.250
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    85.00000  114.68000
   29    33    38    80.00000  109.48900
   29    33    39    75.00000  118.28000
   33    38    40    50.00000  133.50000
   33    38    51    80.00000  116.10000
   33    39    42    62.00000   98.90000
   38    33    34    90.00000  106.80000
   38    40    41    35.00000  125.70000
   38    40    45    70.00000  107.30000
   38    51    48    70.00000  106.50000
   40    45    46    35.00000  127.50000
   40    45    48    70.00000  107.30000
   45    40    41    35.00000  127.50000
   45    48    49    35.00000  132.10000
   45    48    51    70.00000  110.60000
   48    45    46    35.00000  125.70000
   51    38    40    70.00000  110.60000
   51    48    49    35.00000  113.40000
   39    33    34    85.00000  114.68000
   39    33    38    80.00000  109.48900
   39    42    43    35.00000  109.50000
   39    42    44    35.00000  109.50000
   39    42    47    75.00000  112.20000
   42    47    50    70.00000  124.00000
   42    47    63    65.00000  117.92700
   44    42    43    33.00000  107.80000
   47    42    43    35.00000  109.50000
   47    42    44    35.00000  109.50000
   47    50    52    75.00000  120.83300
   47    50    53    55.00000  124.75400
   47    63    62    75.00000  112.20000
   47    63    64    35.00000  109.50000
   47    63    65    35.00000  109.50000
   50    52    56    50.00000  132.10000
   50    52    58    50.00000  132.70000
   50    53    54    85.00000  113.83300
   50    53    55    85.00000  113.83300
   52    56    57    75.00000  131.60000
   52    56    60    95.00000   92.72400
   52    58    60   105.00000   87.49700
   52    58    59    50.00000  112.01000
   52    58    62    80.00000  108.62000
   56    60    61    40.00000  113.37500
   56    60    58   100.00000   86.36000
   56    60    66    75.00000  110.24000
   60    56    57    60.00000  136.58000
   60    58    59    37.50000  110.70000
   60    58    62    65.00000  119.05700
   60    66    67    38.00000  118.40000
   60    66    68    50.00000  121.90000
   58    52    56   100.00000   93.00000
   58    60    61    37.50000  110.70000
   58    62    63    85.00000   99.86700
   62    58    59    45.00000  109.41400
   62    63    64    35.00000  109.50000
   62    63    65    35.00000  109.50000
   63    47    50    70.00000  124.00000
   65    63    64    33.00000  107.80000
   66    60    61    50.00000  112.01000
   66    60    58    80.00000  110.05700
   66    68    69    80.00000  122.90000
   66    68    70    75.00000  109.57000
   68    66    67    35.00000  119.80000
   68    70    71    75.00000  114.44000
   68    70    72    65.00000  123.79500
   70    68    69    80.00000  120.45000
   70    71    73    60.00000  121.09900
   70    71    82    60.00000  126.00000
   70    72    75   100.00000  109.52600
   71    73    74    35.00000  130.70000
   71    73    76    80.00000  111.29200
   71    82    81    70.00000  110.00000
   73    76    81   120.00000   89.04400
   76    73    74    40.00000  122.38200
   76    81    82    80.00000  114.57700
   76    81    83    70.00000  122.29500
   81    83    84    35.00000  113.50000
   81    83    85    35.00000  113.50000
   82    71    73    70.00000  111.00000
   83    81    82    75.00000  125.31200
   85    83    84    35.00000  109.00000
   72    70    71    65.00000  124.33800
   72    75    77   110.00000  106.71400
   75    77    78    35.00000  109.50000
   75    77    79    35.00000  109.50000
   75    77    80    35.00000  109.50000
   79    77    78    33.00000  107.80000
   80    77    78    33.00000  107.80000
   80    77    79    33.00000  107.80000
   53    50    52    80.00000  114.48000
   55    53    54    80.00000  126.00000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.13850  1.0 1.0
   24    29    33    34  -1.34450 -1.0 2.0
   24    29    33    34   0.57400  1.0 3.0
   24    29    33    38  -0.23050  1.0 1.0
   24    29    33    38   0.06200 -1.0 2.0
   24    29    33    38   0.47200  1.0 3.0
   24    29    33    39   0.08500  1.0 1.0
   24    29    33    39  -0.53150 -1.0 2.0
   24    29    33    39   0.48050  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    40  -0.16000  1.0 1.0
   29    33    38    40  -0.03200 -1.0 2.0
   29    33    38    40   0.04500  1.0 3.0
   29    33    38    51   0.04300 -1.0 2.0
   29    33    39    42   0.08500  1.0 1.0
   29    33    39    42  -0.53150 -1.0 2.0
   29    33    39    42   0.48050  1.0 3.0
   33    38    40    41   3.62500 -1.0 2.0
   33    38    40    45   3.62500 -1.0 2.0
   33    38    51    48   3.62500 -1.0 2.0
   33    39    42    43   0.32350  1.0 3.0
   33    39    42    44   0.32350  1.0 3.0
   33    39    42    47  -0.62250  1.0 1.0
   33    39    42    47  -0.38450 -1.0 2.0
   33    39    42    47   0.81900  1.0 3.0
   34    33    38    40   0.64500  1.0 1.0
   34    33    38    40   0.14800 -1.0 2.0
   34    33    38    40   0.20650  1.0 3.0
   34    33    38    51   0.04300 -1.0 2.0
   34    33    39    42   0.13850  1.0 1.0
   34    33    39    42  -1.34450 -1.0 2.0
   34    33    39    42   0.57400  1.0 3.0
   38    33    39    42  -0.23050  1.0 1.0
   38    33    39    42   0.06200 -1.0 2.0
   38    33    39    42   0.47200  1.0 3.0
   38    40    45    46   3.62500 -1.0 2.0
   38    40   -45    48   3.62500 -1.0 2.0
   40    38   -51    48   3.62500 -1.0 2.0
   40    45    48    49   3.62500 -1.0 2.0
   40    45   -48    51   3.62500 -1.0 2.0
   41    40    45    46   3.62500 -1.0 2.0
   41    40    45    48   3.62500 -1.0 2.0
   45    48   -51    38   3.62500 -1.0 2.0
   46    45    48    49   3.62500 -1.0 2.0
   46    45    48    51   3.62500 -1.0 2.0
   49    48    51    38   3.62500 -1.0 2.0
   51    38    40    41   3.62500 -1.0 2.0
   51    38   -40    45   3.62500 -1.0 2.0
   39    33    38    40  -0.16000  1.0 1.0
   39    33    38    40  -0.03200 -1.0 2.0
   39    33    38    40   0.04500  1.0 3.0
   39    33    38    51   0.04300 -1.0 2.0
   39    42    47    50   0.42700  1.0 1.0
   39    42    47    50  -0.70350 -1.0 2.0
   39    42    47    50  -0.43150  1.0 3.0
   39    42    47    63   0.30250  1.0 1.0
   39    42    47    63  -0.14950 -1.0 2.0
   39    42    47    63   0.36900  1.0 3.0
   42    47    50    52   7.00000 -1.0 2.0
   42    47    50    53   7.00000 -1.0 2.0
   42    47    63    62   0.30250  1.0 1.0
   42    47    63    62  -0.14950 -1.0 2.0
   42    47    63    62   0.36900  1.0 3.0
   42    47    63    64   0.34800  1.0 3.0
   42    47    63    65   0.34800  1.0 3.0
   43    42    47    50   0.00000  1.0 1.0
   43    42    47    63   0.34800  1.0 3.0
   44    42    47    50   0.00000  1.0 1.0
   44    42    47    63   0.34800  1.0 3.0
   47    50    52    56   0.00000  1.0 1.0
   47    50    52    58   0.00000  1.0 1.0
   47    50    53    54  -0.04000 -1.0 2.0
   47    50    53    54  -0.29050  1.0 3.0
   47    50    53    55  -0.04000 -1.0 2.0
   47    50    53    55  -0.29050  1.0 3.0
   50    47    63    62   0.42700  1.0 1.0
   50    47    63    62  -0.70350 -1.0 2.0
   50    47    63    62  -0.43150  1.0 3.0
   50    47    63    64   0.00000  1.0 1.0
   50    47    63    65   0.00000  1.0 1.0
   50    52    56    57   3.00000 -1.0 2.0
   50    52    56    60   3.00000 -1.0 2.0
   50    52   -58    60   0.00000  1.0 1.0
   50    52    58    59   0.00000  1.0 1.0
   50    52   -58    62   0.00000  1.0 1.0
   52    50    53    54   1.91650 -1.0 2.0
   52    50    53    55   1.91650 -1.0 2.0
   52    56    60    61   0.00000  1.0 1.0
   52    56   -60    58   3.00000 -1.0 2.0
   52    56    60    66   0.00000  1.0 1.0
   52    58    62    63   0.01700  1.0 1.0
   52    58    62    63  -0.23550 -1.0 2.0
   52    58    62    63   0.21350  1.0 3.0
   56    52   -58    60   0.00000  1.0 1.0
   56    52    58    59   0.00000  1.0 1.0
   56    52    58    62   0.00000  1.0 1.0
   56    60   -58    52   3.00000 -1.0 2.0
   56    60   -58    59   0.15000  1.0 3.0
   56    60   -58    62   0.00000  1.0 1.0
   56    60    66    67   0.00000  1.0 1.0
   56    60    66    68  -0.42300  1.0 1.0
   56    60    66    68  -0.07000 -1.0 2.0
   56    60    66    68   0.04150  1.0 3.0
   57    56    60    61   0.00000  1.0 1.0
   57    56    60    58  -0.11250  1.0 1.0
   57    56    60    58   0.11400 -1.0 2.0
   57    56    60    58  -0.28950  1.0 3.0
   57    56    60    66   0.30150 -1.0 2.0
   60    58    62    63   0.25150  1.0 1.0
   60    58    62    63  -1.17200 -1.0 2.0
   60    58    62    63   0.53050  1.0 3.0
   60    66    68    69   3.04450 -1.0 2.0
   60    66    68    70   1.49850  1.0 1.0
   60    66    68    70   1.53950 -1.0 2.0
   61    60   -58    52   0.15000  1.0 3.0
   61    60    58    59   0.15000  1.0 3.0
   61    60    58    62   0.00000  1.0 1.0
   61    60    66    67   0.00000  1.0 1.0
   61    60    66    68   0.00000  1.0 1.0
   58    52   -56    57   3.00000 -1.0 2.0
   58    52   -56    60   3.00000 -1.0 2.0
   58    60    66    67   0.00000  1.0 1.0
   58    60    66    68  -0.43950  1.0 1.0
   58    60    66    68  -0.08100 -1.0 2.0
   58    60    66    68   0.03350  1.0 3.0
   58    62   -63    47  -0.70200  1.0 1.0
   58    62   -63    47  -0.14350 -1.0 2.0
   58    62   -63    47   0.55200  1.0 3.0
   58    62    63    64   0.32350  1.0 3.0
   58    62    63    65   0.32350  1.0 3.0
   59    58    62    63   0.00000  1.0 1.0
   63    47   -50    52   7.00000 -1.0 2.0
   63    47    50    53   7.00000 -1.0 2.0
   66    60   -58    52   2.20050  1.0 1.0
   66    60   -58    52   0.63450 -1.0 2.0
   66    60   -58    52  -0.91300  1.0 3.0
   66    60    58    59   0.15000  1.0 3.0
   66    60    58    62   0.00000  1.0 1.0
   66    68    70    71   1.50000 -1.0 2.0
   66    68    70    72   1.50000 -1.0 2.0
   67    66    68    69   2.45000 -1.0 2.0
   67    66    68    70   2.56700 -1.0 2.0
   68    70    71    73   0.30050 -1.0 2.0
   68    70    71    73   0.16600  1.0 3.0
   68    70    71    82   0.30050 -1.0 2.0
   68    70    71    82   0.16600  1.0 3.0
   68    70    72    75   6.00000 -1.0 2.0
   69    68    70    71   1.00000 -1.0 2.0
   69    68    70    72   1.00000 -1.0 2.0
   70    71    73    74   3.62500 -1.0 2.0
   70    71    73    76   3.62500 -1.0 2.0
   70    71    82    81   3.62500 -1.0 2.0
   70    72    75    77   1.50000 -1.0 2.0
   71    70    72    75   6.00000 -1.0 2.0
   71    73   -76    81   3.62500 -1.0 2.0
   73    71   -82    81   2.40000 -1.0 2.0
   73    76   -81    82   3.62500 -1.0 2.0
   73    76    81    83   3.62500 -1.0 2.0
   74    73    76    81   3.62500 -1.0 2.0
   76    81   -82    71   3.62500 -1.0 2.0
   76    81    83    84   0.47600 -1.0 2.0
   76    81    83    85   0.47600 -1.0 2.0
   82    71    73    74   3.62500 -1.0 2.0
   82    71   -73    76   3.62500 -1.0 2.0
   82    81    83    84   1.75000 -1.0 2.0
   82    81    83    85   1.75000 -1.0 2.0
   83    81    82    71   3.62500 -1.0 2.0
   72    70    71    73   1.02250 -1.0 2.0
   72    70    71    82   1.02250 -1.0 2.0
   72    75    77    78   0.37500  1.0 3.0
   72    75    77    79   0.37500  1.0 3.0
   72    75    77    80   0.37500  1.0 3.0
   53    50    52    56   0.00000  1.0 1.0
   53    50    52    58   0.00000  1.0 1.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    35    37  10.50000 -1.0 2.0
   40    51    38    33   4.00000 -1.0 2.0
   45    41    40    38   1.10000 -1.0 2.0
   48    46    45    40   1.10000 -1.0 2.0
   51    49    48    45   1.10000 -1.0 2.0
   42    63    47    50   1.10000 -1.0 2.0
   53    52    50    47   1.10000 -1.0 2.0
   58    56    52    50   1.00000 -1.0 2.0
   52    60    56    57  10.50000 -1.0 2.0
   67    68    66    60   1.00000 -1.0 2.0
   66    70    68    69  10.50000 -1.0 2.0
   68    71    70    72  10.50000 -1.0 2.0
   73    82    71    70   4.00000 -1.0 2.0
   76    74    73    71   1.10000 -1.0 2.0
   82    83    81    76   4.00000 -1.0 2.0
   85    81    83    84   1.00000 -1.0 2.0
   54    50    53    55  10.50000 -1.0 2.0
END
